4-bromo-3-(3-chloro-4-fluorophenyl)-1-(isocyanomethyl)pyrazole

C11H6BrClFN3 — CID 153434206

IUPAC4-bromo-3-(3-chloro-4-fluorophenyl)-1-(isocyanomethyl)pyrazole
SMILES[C-]#[N+]Cn1cc(Br)c(-c2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C11H6BrClFN3/c1-15-6-17-5-8(12)11(16-17)7-2-3-10(14)9(13)4-7/h2-5H,6H2
InChIKeyKKXROBKFNYZCMI-UHFFFAOYSA-N
MW314.55 g/mol
LogP3.98
Rot. Bonds2

About 4-bromo-3-(3-chloro-4-fluorophenyl)-1-(isocyanomethyl)pyrazole

4-bromo-3-(3-chloro-4-fluorophenyl)-1-(isocyanomethyl)pyrazole (PubChem CID 153434206) has the molecular formula C11H6BrClFN3 and a molecular weight of 314.55 g/mol. Its IUPAC name is 4-bromo-3-(3-chloro-4-fluorophenyl)-1-(isocyanomethyl)pyrazole.

Molecular Properties

Compound Name4-bromo-3-(3-chloro-4-fluorophenyl)-1-(isocyanomethyl)pyrazole
PubChem CID153434206
Molecular FormulaC11H6BrClFN3
Molecular Weight314.55 g/mol
Exact Mass312.94
IUPAC Name4-bromo-3-(3-chloro-4-fluorophenyl)-1-(isocyanomethyl)pyrazole
SMILES[C-]#[N+]Cn1cc(Br)c(-c2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C11H6BrClFN3/c1-15-6-17-5-8(12)11(16-17)7-2-3-10(14)9(13)4-7/h2-5H,6H2
InChIKeyKKXROBKFNYZCMI-UHFFFAOYSA-N
XLogP3.98
TPSA22.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.55
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

4-bromo-3-(3-chloro-4-fluorophenyl)-1-(2,2-difluoroethyl)pyrazole
CID 134202483
3-(3-chloro-4-fluorophenyl)-1-methylpyrazol-4-amine
CID 83217060
1-[4-bromo-5-(3-chloro-4-fluorophenyl)-1-methylpyrazol-3-yl]-N-methylmethanamine
CID 84609488
3-(3-chloro-4-fluorophenyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde
CID 43145825
5-bromo-4-chloro-6-(3-chloro-4-fluorophenyl)pyrimidin-2-amine
CID 91354372
2-[4-bromo-5-(3-chloro-4-fluorophenyl)-1-methylpyrazol-3-yl]ethanamine
CID 84609484
3-(3-chloro-4-fluorophenyl)-1,4-dimethylpyrazol-5-amine
CID 82875760
4-bromo-1-[(2,5-dichlorophenyl)methyl]pyrazol-3-amine
CID 65317657
4-(3-chloro-4-fluorophenyl)-5-fluoro-2-methyl-1,3-thiazole
CID 176575416
2-chloro-4-(3-chloro-4-fluorophenyl)-5-fluoropyrimidine
CID 86219997
3-(3-bromo-4-fluorophenyl)-1-ethylpyrazole-4-carboxylic acid
CID 62913906
3-(3-chloro-4-fluorophenyl)-N,5,6-trimethylpyrazin-2-amine
CID 113324801

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(3-chloro-4-fluorophenyl)-1-(isocyanomethyl)pyrazole?
The IUPAC name of 4-bromo-3-(3-chloro-4-fluorophenyl)-1-(isocyanomethyl)pyrazole (CID 153434206) is 4-bromo-3-(3-chloro-4-fluorophenyl)-1-(isocyanomethyl)pyrazole.
What is the SMILES notation for 4-bromo-3-(3-chloro-4-fluorophenyl)-1-(isocyanomethyl)pyrazole?
The canonical SMILES for 4-bromo-3-(3-chloro-4-fluorophenyl)-1-(isocyanomethyl)pyrazole is [C-]#[N+]Cn1cc(Br)c(-c2ccc(F)c(Cl)c2)n1.
What is the InChIKey of 4-bromo-3-(3-chloro-4-fluorophenyl)-1-(isocyanomethyl)pyrazole?
The InChIKey is KKXROBKFNYZCMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrClFN3/c1-15-6-17-5-8(12)11(16-17)7-2-3-10(14)9(13)4-7/h2-5H,6H2.
What are the key properties of 4-bromo-3-(3-chloro-4-fluorophenyl)-1-(isocyanomethyl)pyrazole?
4-bromo-3-(3-chloro-4-fluorophenyl)-1-(isocyanomethyl)pyrazole has a molecular weight of 314.55 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(3-chloro-4-fluorophenyl)-1-(isocyanomethyl)pyrazole is sourced from PubChem (CID 153434206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).